Transport properties of dilute D₂O vapour from first principles

Hellmann, Robert; Bich, Eckard

doi:10.1080/00268976.2016.1226443

Transport properties of dilute D₂O vapour from first principles

Publication date

2017-06-18

Document type

Research article

Author

Hellmann, Robert

Bich, Eckard

Organisational unit

Universität Rostock

DOI

10.1080/00268976.2016.1226443

URI

https://openhsu.ub.hsu-hh.de/handle/10.24405/14482

Scopus ID

2-s2.0-84986208310

Series or journal

Molecular Physics

ISSN

1362-3028

0026-8976

Periodical volume

115

Periodical issue

9-12

First page

1057

Last page

1064

Peer-reviewed

✅

Part of the university bibliography

Nein

Language

English

Keyword

Heavy water

Kinetic theory

Self-diffusion coefficient

Thermal conductivity

Viscosity

Abstract

The classical kinetic theory of polyatomic gases has been applied to calculate the traditional transport properties of heavy water (D₂O) in the dilute gas limit using two highly accurate ab initio pair potentials. Results are reported for shear viscosity, thermal conductivity and the product of molar density and self-diffusion coefficient at temperatures between 250 and 2500 K. The expanded uncertainty (coverage factor k = 2) of the computed values is estimated to be 2% for viscosity and self-diffusion and 2%–4%, depending on temperature, for thermal conductivity. For the most part, the agreement with the available experimental data is satisfactory.

Version

Not applicable (or unknown)

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